[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid

C8H19BN2O3 — CID 53363010

IUPAC[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid
SMILESCNCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C8H19BN2O3/c1-6(2)4-7(9(13)14)11-8(12)5-10-3/h6-7,10,13-14H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyKHJDFWIWMAHWDU-ZETCQYMHSA-N
MW202.06 g/mol
LogP-1.25
Rot. Bonds6

About [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid (PubChem CID 53363010) has the molecular formula C8H19BN2O3 and a molecular weight of 202.06 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid
PubChem CID53363010
Molecular FormulaC8H19BN2O3
Molecular Weight202.06 g/mol
Exact Mass202.15
IUPAC Name[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid
SMILESCNCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C8H19BN2O3/c1-6(2)4-7(9(13)14)11-8(12)5-10-3/h6-7,10,13-14H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyKHJDFWIWMAHWDU-ZETCQYMHSA-N
XLogP-1.25
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Val-boroAla
CID 25132160
B-((1R)-1-((2-Aminoacetyl)amino)-3-methylbutyl)boronic acid
CID 53362658
((R)-1-((S)-2-Aminopropanamido)-3-methylbutyl)boronic acid
CID 53362661
[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
CID 53362790
N,N'-bis(2-methylpropyl)oxamide
CID 314340
[(1R,2S)-1-(2-aminopropanoylamino)-2-methylbutyl]boronic acid
CID 44300568
(S)-2-Amino-N-((R)-1-boron-dihydroxide-pentyl)-3-methyl-butyramide
CID 44403337
(R)-1-(2-isobutyramidoacetyl)pyrrolidin-2-ylboronic acid
CID 44418230
Tle-boroLeu
CID 53362789
[(1R)-1-[[(2S)-2-aminopentanoyl]amino]-3-methylbutyl]boronic acid
CID 53362792
[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid
CID 53363009
[(1R)-1-[[2-(hexanoylamino)acetyl]amino]-3-methylbutyl]boronic acid
CID 145983530

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid (CID 53363010) is [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid is CNCC(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid?
The InChIKey is KHJDFWIWMAHWDU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H19BN2O3/c1-6(2)4-7(9(13)14)11-8(12)5-10-3/h6-7,10,13-14H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid has a molecular weight of 202.06 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(methylamino)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 53363010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).